MolData

PHYSICAL
CHEMISTRY

The following are resources in Physical
Chemistry:

1.General Information

oNIST maintains a large number of high quality,
critical databases. Many are on the WWW for free and some of these are so useful
that they have a citation on this page. Rather than provide links to everything
that NIST covers, I refer you to the NIST's comprensive
index of NIST
Scientific Databases. The NIST Physics
Laboratory Holdings by Element uses a clickable periodic table to provide
access to datasets.

oWebBook,
which is maintained by the NIST, was originally a source of thermodynamic data
(see below for more details) but data on a wide range of properties are now
available. Webbook is the best source of data for the physical chemist.

oNIST also provides access to a wide variety of tables
of Physical
Reference Data including spectroscopic, nuclear, and atomic data.

oWolfram Research, the developer of Mathematica, has
developed Wolfram Alpha, a remarkable
product billed as a “computational knowledge engine”.The engine can perform calculations and
yield data from its database that covers all areas of science.For example, if one enters
“ionization potential of oxygen”, one obtains all 8 ionization
energies of atomic oxygen.

oThe National Physical Laboratory, the NIST of the United Kingdom,
maintains as a service to the scientific community an on-line version of Kaye & Laby,
Tables of Physical & Chemical Constants. This extensive compilation is
similar in scope to the CRC Handbook of Chemistry and Physics.

oAIST, the Japanese Agency of Industrial Science and
Technology, has opened several subjects of its Research Information Data Base
(RIO-DB) to the public. They plan to increase coverage in the future. The
databases emphasize materials science and include topics such as the properties
of ceramics, superconductivity, materials used in corrosive environments, phase
diagrams,molecular spectroscopy constants, and
properties of superfluids.

oThe Virtual
Kinetic Laboratory maintained at the University of Utah
is a collection of simulation software that spans all areas of physical
chemistry.

oThe IEEE, the professional organization of electrical
engineers, provides in its Engineering
Web site which connects to IEEE Spectrum and llinks
to current articles on all aspects of electrical engineering including
materials and energy production.It
also has links to its extensive electronic library.Check out its biography of one of its
founders, Charles Proteus Steinmetz.

2.Fundamental Constants

oProperties of elementary particles are available in
the HEPDATA or the LBL database.

oRecently updated (1999) values of fundamental
constants such as Avogadro's number and a discussion of the CODATA values are
found in the NIST database.

oThe TCAEP Web
site sponsored by the UK Institute of Physics has comprehensive, annotated
pages devoted to constants, equations of physics, conversion factors,
mathematical symbols, and SI units. Metric
Conversions is another site for conversions between systems of units. Cristophe Berthold at the University of Geneva maintains
the Versatile Unit
Converter, another comparable utility.

oThe Institute
of Chemistry at the FreieUniversitaetBerlin also has a
comparable page devoted to SI units.
The page has links to other sources of information on SI units. The Free
University of Berlin also has a related Web site which converts a
measurement such as temperature from one set of units to another.

oSteven Finch, a mathematician living in the Boston area, has assembled
a Favorite
Mathematical Constants Web site that provides information on 100
mathematical constants.

3.Nuclear Chemistry

oAn on-line version of the Table of Isotopes and a host of other
databases are provided by the Isotopes Project at the Lawrence Berkeley
Laboratory

oBrookhaven National Laboratory hosts its Table of Isotopes, an alternate source of
useful data.

oMichael
Colvin at Lawrence Livermore National Laboratory provides likes to his
tutorials on computational chemistry and molecular quantum mechanics.

oNIST maintains the useful Computational Chemistry Comparison and Benchmark
Database which is a collection of experimental and theoretical properties
of 580 neutral gas-phase species. The properties include the energies,
structures, and vibrational frequencies of the species. This is an excellent
source of quantum mechanical calculations at various levels of theory, e.g.
various basis sets.

oThe Pacific Northwest National Laboratory provides a
library of Gaussian
basis-set functions for ab initio calculations. The laboratory also
maintains an extensive database of results of ab initio calculations.
The database uses Java.

oThe Minnesota
Database Collection maintained at the University of Minnesota
is a collection of quantities such as energy, geometry, and barrier heights
that have been calculated quantum mechanically.

oPseudopotentials
for every element in the periodical table is provided by the University of Stuffgart.

oJurgenBrickmann's group provides representations of hydrogen atom
orbitals. A VRML browser is required.

oThe Department of Physical and Analytical Chemistry at
the Universidad de Oviedo provides the Spherical Harmonics
Home Page which has graphical representations of the angular part of the
wave function for all cases s (l=0) through f (l=3). The page is linked to a
discussion of Legendre polynomials.

oThe Science Museum of
London has prepared an instructive on-line display on the history of the
discovery of the electron which includes biographical material on J. J.
Thomson.

oThe Center for Scientific Computing in Espoo, Finland
maintains RTAM, a bibliography
dedicated to the relativistic theory of atoms and molecules. Lecture notes for
a course on relativistic
quantum chemistry given by Professor PekkaPyykkv are available at a Helsinki site.

oThe group of Charlotte Froese Fischer at VanderbiltUniversity has assembled the MCHF/MCDHF Collection,
a database of ab initio calculations on atoms. The Web site has a link to an
applet that will run a calculation for an atomic system.

oThe Pacific Northwest National Laboratory provides
gas-phase infrared spectra in its Northwest-Infrared
Library. There is a fee for the full data set for each compound. However,
one may download for free a picture of the spectrum in pdf format.

oWavelengths and transition probabilities of atomic
transitions and microwave data of molecules found in the interstellar medium
are tabulated in the NIST
database. NIST also provides a compendium of PES data on elements, the NIST X-ray Photoelectron Spectroscopy
Database.

oThe NMR
Information Server maintained at SpinCore
Technologies, Inc. is an excellent clearing house for information on NMR
spectroscopy. The site includes a virtual NMR spectrometer.

oThe LBL lab has converted the X-ray Data Booklet, a compendium of informaiton on X-rays and their interaction with matter,
into a Web format. A large collection of links of cources
to data on atomic physics has been assembled by the Weizmann Institute.

oOptical spectroscopists make
heavy use of optics. The Photonics
Dictionary is a comprehensive dictionary to terms encountered in optics.

oNIST provides a critically assembled list with
references of ionization energies
of the elements.

oThe National Optical Astronomy Observatories in Arizona maintain Spectral Atlas Central, a
collection of standardized atomic spectra commonly used for calibration, e.g.
the output of an iron-argon lamp.

oScott Prahl of the OregonMedicalLaserCenter
maintains his Optical Properties Spectra site
that provides data on the optical properties of an eclectic set of compounds
such as hemoglobin, methylene blue, and water. Molar extinction coefficients
are given as a function of wavelength. His site is linked to a NASA site
that provides data for rare earth compounds.

oIf you wish to have access to the latest articles in
spectroscopy journals published by Wiley, sing up for spectroscopyNOW.

oPomona students in a course on molecular modeling have
developed with the instructor the Web page Molecular
Zoo. Molecular Zoo which is dedicated to the late E. Bright Wilson is a
library of molecular structures. The entry for each molecule includes a
discussion of the experimental determination of its structure via microwave
spectroscopy and electron diffraction and the calculation of its structure via
methods of molecular modeling. For each method, the page provides the structure
in a format such as SYBYL mol2 or pdb.

oThe RADEN (RADiative and Energy Parameters for Diatomic Molecules) database
provided by the Department of Chemistry at Moscow State University contains a
thorough bibliography of properties of electronic states of diatomic molecules
and ions.Many of the entries
include data.

6.Statistical Mechanics

oCooper Union maintains
an excellent page dedicated to Monte Carlo
methods and related techniques in statistical mechanics. The page has an
excellent collection of links to other sites.

oGlenn Elert, a physics
teacher at Milwood High School of Brooklyn College in
New York City,
has assembled the Chaos Hypertextbook, a collection of tutorials on chaos and
fractals.

oA knowledge of probability and statistics is a
prerequisite for the mastery of statistical mechanics. CarletonCollege
hosts Probability
Web, a collection of links to all aspects of probability and statistics.

oProfessor Sharon-Hammes at PennStateUniversity maintains a
set of Interactive
Demonstrations that illustrate principles of statistical mechanics as part
of the Web page for his course on molecular modeling.

7.Thermodynamics

oThe WebBookWeb site of the NIST provides thermodynamic
data (Cp, entropy, and enthalpy of
formation) for over 5000 compunds. References are
included. The site also has ionization potentials and appearance potentials for
12,000 compounds. The NIST updates WebBook and
provides more data with each release. This site is an invaluable source of
thermodynamic and spectral data.

oNIST now provides on-line access to the JANAF Thermochemical Database, an
extensive critically assembled compilation of data. A Russian version of the
database is provided as part of the Chem Net page hosted by the Department of Chemistry of
Moscow State University.The
instructions are in Russian but the formulae of the compounds are given in the
Latin alphabet.

oThe CODATA
(Committee on Data for Science and Technology) report of key values for
thermodynamics is available on line. This table is a tabulation with confidence
intervals of the key data upon which all the other values rest. The CODATA
dataset is particularly useful as each datum has been critically evaluated for
accuracy and consistency.

oThe NASAGlennResearchCenter maintains the Chemical Equilibrium with Applications Web
site. CEA is a source of software for thermodynamic calculations as well as
data. Proferties are presented in fhe
format of polynomials and coefficients.

oBurcat's
Thermodynamic Data with an Israeli
mirror site is an electronic copy of the Third Millennium Ideal Gas and
Condensed Phase Thermochemical Database for Combustion. The database includes
updates from the Active Thermochemical Tables. The Web site includes documents
that explain the content and the format of the data. The NASA 9-coefficient
polynomial format is used for the data.

oThe FACT
project of the Centre de RechercheenCalculThermochimique
of the EcolePolytechnique
de Montreal provides on-line access to thermodynamic data of species. The
inclusion of data on electrolyties and ionic species
makes this site particularly useful. The Reaction page is the most useful as it
yields data for a reaction or a single compound if the name of one chemical
species is entered.

oMark S. Ghiorso of the
Department of Geological Sciences at the University of Washington
has dveloped the MELTS Supplemental
Calculator that calculates thermodynamic data as a function of temperature,
pressure, and composition for geological systems, e.g. feldspar.

oQuest
Consultants provides thermodynamic data useful in handling phase
transitions. The data are given as a function of temperature and pressure for
single components and mixtures.

oExtensive data on the physical and thermodynamic
properties of solvent are available at the SOLV-DB Web site which is
maintained by the NationalCenter for Manufacturing
Sciences.

oYou can download a demonstration version of EQS4WIN from Mathtrek
Systems. EQS4WIN is a PC-Windows package which calculates equilibrium
concentrations for a wide range of chemical species. You are limited to 5
compounds and 2 elements in the demonstration version. Both the demonstration
and the full versions contain the JANAF thermochemical database. With EQS4WIN,
you can obtain the standard Gibbs free energy of formation as a function of
temperature for any compound in the JANAF database.

oFrank Lambert, Professor Emeritus at OccidentalCollege,
gives his own perspective on the broader implications of thermodynamics in his
in his page dedicated to the Second Law.
His outlook has been influenced by Norm Craig of Oberlin and the author of Entropy
Analysis. Frank's approach is recommended to students who ask "What
does all of this mean?"

oGreg Finn of BrockUniversity
has prepared a useful tutorial on
phase diagrams as part of his petrology course.

oRoland
Gunesch has developed a Web site on entropy and
has organized links to a wide range of material.

oJESS,
the Joint Expert Speciation System, is maintained at Murdoch University of
Western Australia and provides thermodynamic and kinetic data on species
present in aquatic systems. Click on the Species box to discover what
species are covered in the database. The Reactions section of the Web
site provides actual data for reactions. the Electrolytes section
provides information on the properties of electrolystes.

oThe Simetric web site provides steam tables in SI units.
Dig around and you will also find excellent sets of of
conversion factors and tables of densities of common substances.

oThe LIPIDAT database at the OhioStateUniversity is a source of
thermodynamic data such as phase diagrams for lipids.

oThe SPARC
Online Calculator uses an algorithm developed at the University of Georgia
to estimate a range of thermodynamic properties including hydration energies
and pKa's. One provides the SMILES formula to
identify the compound.

oThe Engineering
Toolbox provides a wealth of information used by the chemical engineer. The
information includes thermodynamic data such as steam tables, the physical
properties of materials, and values of thermodynamic state functions.

oThe Pennsylvania's
Department of Environmental Protects maintains the Chemical and
Physical Properties Database, a compilation of chemical and physical
properties of substances involved in waste management.

oNCMS, the National Center for Manufacturing Science,
maintains Solv-DB, an extensive database
with chemical, physical, and environmental data on a large list of solvents.

oThe Australian government supports the Virtual Centre
for Geofluids and Thermodynamic Data which provides
the FreeGS Calculator. the calculator generates
thermodynamic data for species in the center's database.

oThe Japanese National Institute for Materials Science
(NIMS) as part of its Mits(Materials Information and
Technology solutions)program maintains the NIMS Materials DB, an
extensive database with information on the properties and thermodynamics of
materials.

oThe Chemistry page
of the Wolfram/Alpha Computational Knowledge Engine provides access to
properties of elements and compounds and performs a range of chemical
calculations.

oTry out Cal Tech's Thermo Chemical Calculator which
performs kinetic and thermodynamic calculations for the gas-phase system which
you select. The utility emphasizes combustion reactions.

oThe GRI-Mech site at Berkeley
also has selected kinetic rate constants and parameters for reactions involving
the species included in their database (vide supra).

oThe Center for Environmental Kinetics Analysis at PennsylvaniaStateUniversity
hosts ChemXseer,
an on-line digital library and database with an emphasis on the kinetics of
substances found in the environment.

oOn-line tutorials in molecular modeling are available
at Cambridge University or at the NIH. The latter resource requires
Netscape Version 2.01 or later.

oAMBER is a molecular-mechanics program is used to
predict the structures of proteins and was developed at the University of
California-San Francisco. Their Web site has a discussion of their force field included with
their sales pitch.

oThe MacKerell group at the University of Marylandschool of Pharmacy is actively involved in
developing parameters for the force
field of CHARMM and makes these parameters available on their Web site.

oLooking for that manual so that you can use MM2 or
some other modeling program. Before you give up, check the ANTAS home page which also has a
useful collection of links to all areas of molecular modeling.

oHenry Rzepa at ImperialCollege maintains a Web course on Molecular Modelling which
is worth mining for resources and examples.

oJames Holton at the University of California-Berkeley
has assembled a set of digital
movies devoted to issues in X-ray crystallography such as resolution. He
has also developed Elves,
a Web page on processing of X-ray data.

oBernhard
Rupp has created Crystallography 101, a very complete WWW site
dedicated to X-ray crystallography. It includes extensive information on the
acquisition and interpretation of data as well as topics such as space groups.

oMichael Swaya, a
crystallographer at UCLA, maintains the Crystallographer's
Companion, a collection of tutorials on the art of crystallography. How to
handle twinning is the theme of one of the tutorials.

oThe Scintag WWW site has a useful tutorial on the use of
powder X-ray diffraction. Click on the Learn button to access the page.

oSuperconductivity,
a page maintained by Joe Eck as a hobby, is a useful collection of information and
links relating to all aspects of the phenomenon of superconductivity.